(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C21H17F2N3O5 — CID 19542721

IUPAC(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H17F2N3O5/c1-30-19-8-6-14(11-16(19)13-25-10-9-20(24-25)26(28)29)5-7-18(27)15-3-2-4-17(12-15)31-21(22)23/h2-12,21H,13H2,1H3/b7-5+
InChIKeyZBVJQKDLTKTKBB-FNORWQNLSA-N
MW429.38 g/mol
LogP4.35
Rot. Bonds9

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542721) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID19542721
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H17F2N3O5/c1-30-19-8-6-14(11-16(19)13-25-10-9-20(24-25)26(28)29)5-7-18(27)15-3-2-4-17(12-15)31-21(22)23/h2-12,21H,13H2,1H3/b7-5+
InChIKeyZBVJQKDLTKTKBB-FNORWQNLSA-N
XLogP4.35
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727
(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542717
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19567196
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542718
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19542721) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is ZBVJQKDLTKTKBB-FNORWQNLSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c1-30-19-8-6-14(11-16(19)13-25-10-9-20(24-25)26(28)29)5-7-18(27)15-3-2-4-17(12-15)31-21(22)23/h2-12,21H,13H2,1H3/b7-5+.
What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 429.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).